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Afatinib impurity 2

CAT: 0013-GTR19280740-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19280740-02Size:50 mg
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Description
Afatinib impurity 2 is a known impurity of Afatinib.
CAS Number
1456696-14-2
Smiles
O (C1=C (NC (/C=C/CN (C) C) =O) C=C2C (=C1) NC=NC2=O) [C@H]3CCOC3
Molecular Formula
C18H22N4O4
Molecular Weight
358.4
Notes
For research use only.

Chemical Information

Afatinib Impurity J
CAS Number1456696-14-2
PubChem CID136295075
IUPAC Name(E)-4-(dimethylamino)-N-[4-oxo-7-[(3S)-oxolan-3-yl]oxy-3H-quinazolin-6-yl]but-2-enamide
Molecular FormulaC18H22N4O4
Molecular Weight358.4
XLogP0.2
Topological Polar Surface Area92.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count26
Formal Charge0
Complexity578
SMILES
CN(C)C/C=C/C(=O)NC1=C(C=C2C(=C1)C(=O)NC=N2)O[C@H]3CCOC3
InChI
InChI=1S/C18H22N4O4/c1-22(2)6-3-4-17(23)21-15-8-13-14(19-11-20-18(13)24)9-16(15)26-12-5-7-25-10-12/h3-4,8-9,11-12H,5-7,10H2,1-2H3,(H,21,23)(H,19,20,24)/b4-3+/t12-/m0/s1
InChIKey
GSUSIQVMAQBROU-PCAWENJQSA-N
Chemical Structure
2D Structure
2D structure of Afatinib Impurity J
CAS: 1456696-14-2
CID: 136295075
Formula: C18H22N4O4
MW: 358.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight358.4
XLogP30.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass358.16410520
Monoisotopic Mass358.16410520
Topological Polar Surface Area92.3 Ų
Heavy Atom Count26
Formal Charge0
Complexity578
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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AR-A01479-01Afatinib Impurity A
AR-A01485-01Afatinib Impurity D (Z-Afatinib)
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AR-A01500-01Afatinib Impurity L (Afatinib N-Oxide)
HY-Z4740-01Afatinib impurity 90
HY-133780-01Afatinib impurity 11
RM-A062081-01Afatinib Impurity 81
RM-A062078-01Afatinib Impurity 78
RM-A062077-01Afatinib Impurity 77
RM-A062076-01Afatinib Impurity 76

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